Information card for entry 1544771

Structure parameters

• Chemical name: 9-Ethyl-6-methyl-7<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one
• Formula: C8 H11 N5 O
• Calculated formula: C8 H11 N5 O
• SMILES: O=C1N(c2n(N=C(C1)C)cnn2)CC
• Title of publication: 9-Ethyl-6-methyl-7<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one
• Authors of publication: El Bakri, Youness; Harmaoui, Abdallah; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161897
• a: 7.8989 ± 0.0003 Å
• b: 8.088 ± 0.0003 Å
• c: 8.2052 ± 0.0003 Å
• α: 90.297 ± 0.002°
• β: 113.319 ± 0.002°
• γ: 98.488 ± 0.002°
• Cell volume: 474.94 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes